title: Experimental and computational studies on 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]phthalonitrile and synthesis and spectroscopic characterization of its novel phthalocyanine magnesium(II) and tin(II) metal complexes.
abstract: The molecular structure of the substituted phthalonitrile was analyzed crystallographically and compared with optimized geometric structure. The structural properties of the compound such as energy, vibrational frequency, ground state transitions, (1)H and (13)C NMR chemical shifts, NBO analysis and hyperpolarizability were computed by DFT (Density Functional Theory) method and compared with experimental results. The novel Mg(II) and Sn(II) phthalocyanines synthesized from the substituted phthalonitrile and their aggregation behaviors were investigated in different solvents and at different concentrations in DMSO.
authors.affiliation: Department of Chemistry, Faculty of Sciences, RecepTayyipErdoğan University, 53100 Rize, Turkey. turkerakcay@hotmail.com
authors.forename: Hakkı Türker
authors.initials: HT
authors.lastname: Akçay
authors.forename: Rıza
authors.initials: R
authors.lastname: Bayrak
authors.forename: Ertan
authors.initials: E
authors.lastname: Sahin
authors.forename: Kaan
authors.initials: K
authors.lastname: Karaoğlu
authors.forename: Umit
authors.initials: U
authors.lastname: Demirbaş
mesh_terms: D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D007211:Indoles / Q000138:chemical synthesis / Q000737:chemistry*; D054833:Isoindoles; D008274:Magnesium / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008745:Methylation; D008958:Models, Molecular; D009570:Nitriles / Q000737:chemistry*; D011720:Pyrazoles / Q000737:chemistry*; D011789:Quantum Theory; D014001:Tin / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D007211:Indoles; D054833:Isoindoles; D009570:Nitriles; D011720:Pyrazoles; D014001:Tin; D008274:Magnesium; C013647:phthalocyanine
keywords: Hyperpolarizability; Mg(II) phthalocyanine; NBO; Sn(II) phthalocyanine; TD-DFT